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MMsINC code: MMs02858077

Type: Ionized
Formula: C₁₈H₁₆O₅-2

SMILES:

OC(C(C(=O)[O-])(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C18H18O5/c1-11-3-7-13(8-4-11)18(17(22)23,15(19)16(20)21)14-9-5-12(2)6-10-14/h3-10,15,19H,1-2H3,(H,20,21)(H,22,23)/p-2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.625 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.19481	SlogP: -0.54976	Reactive groups: 0

Topological Properties
Globularity: 0.155848	Sterimol/B1: 2.45254	Sterimol/B2: 3.52805	Sterimol/B3: 4.86947
Sterimol/B4: 7.6326	Sterimol/L: 14.0782

Surface and Volume Properties
Accessible surface: 520.023	Positive charged surface: 261.256	Negative charged surface: 258.767	Volume: 293.25
Hydrophobic surface: 369.193	Hydrophilic surface: 150.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02858076
PUBCHEM-ZINC02028068